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CAS Number: 33746-69-9

SMILES : C=C(CC=CC)C(C)C

CHEM :

MOL FOR: C9 H16

MOL WT : 124.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.39

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 128.14 (Adapted Stein & Brown method)

Melting Pt (deg C): -78.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 13.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.77E+003 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4.984

log Kow used: 4.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 55.131 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.50E-001 atm-m3/mole (5.57E+004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.362E-001 atm-m3/mole (4.420E+004 Pa-m3/mole)

VP: 13.3 mm Hg (source: MPBPVP)

WS: 4.98 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.39 (KowWin est)

Log Kaw used: 1.352 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.038

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7968

Biowin2 (Non-Linear Model) : 0.9564

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2230 (weeks )

Biowin4 (Primary Survey Model) : 3.9376 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3673

Biowin6 (MITI Non-Linear Model): 0.3639

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1543

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5300

BioHC Half-Life (days) : 3.3881

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.65E+003 Pa (12.4 mm Hg)

Log Koa (Koawin est ): 3.038

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.81E-009

Octanol/air (Koa) model: 2.68E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.55E-008

Mackay model : 1.45E-007

Octanol/air (Koa) model: 2.14E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.1446 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 118.7446 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.081 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.05E-007 (Junge-Pankow, Mackay avg)

2.14E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 601.5 L/kg (MCI method)

Log Koc: 2.779 (MCI method)

Koc : 6452 L/kg (Kow method)

Log Koc: 3.810 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.565 (BCF = 367.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4922 days (HL = 3.106 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.932 (BCF = 855)

Log BAF Arnot-Gobas method (upper trophic) = 2.937 (BAF = 865.1)

log Kow used: 4.39 (estimated)

Volatilization from Water:

Henry LC: 0.55 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.139 hours

Half-Life from Model Lake : 105.9 hours (4.412 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.64 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 29.77 percent

Total to Air: 69.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.83 1.05 1000

Water 91.8 360 1000

Soil 4.24 720 1000

Sediment 2.1 3.24e+003 0

Persistence Time: 66.9 hr

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